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Showing structure for CHEM022056: E-10-Hydroxydesmethylnortriptyline
6506716 -OEChem-03252320283D 39 41 0 1 0 0 0 0 0999 V2000 2.0662 2.4804 0.7419 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3751 -2.8506 1.0121 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6575 1.2395 1.3295 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1749 1.3527 1.7079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1331 0.0773 0.4703 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7308 1.5754 0.5209 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3122 -0.8132 -0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1685 -0.7077 -0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8933 0.5690 -0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9166 -1.8086 -0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5349 -0.0991 0.4075 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4187 2.7885 0.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9224 -1.8231 -1.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7315 0.7904 -1.5475 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4098 -1.7943 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1159 -1.1125 -0.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3076 -1.9743 -1.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2528 2.9992 -0.7272 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4083 2.0017 -1.6859 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9193 -2.8909 0.9317 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2016 1.1554 2.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0524 2.1916 2.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1558 0.4593 2.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4371 -2.7759 0.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1910 0.5707 0.9612 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3067 3.5803 1.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3195 -2.5054 -1.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8555 0.0304 -2.3156 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8170 -1.9681 -1.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8068 -0.8431 0.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1959 -1.2210 -0.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7501 -2.7610 -1.6798 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8721 3.1877 1.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7792 3.9430 -0.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0540 2.1679 -2.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6064 -3.8787 0.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5050 -2.7564 1.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7025 -3.6184 1.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7743 -3.0052 0.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 33 1 0 0 0 0 2 20 1 0 0 0 0 2 38 1 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 21 1 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 11 2 0 0 0 0 6 9 1 0 0 0 0 6 12 2 0 0 0 0 7 8 1 0 0 0 0 7 13 2 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 10 24 1 0 0 0 0 11 16 1 0 0 0 0 11 25 1 0 0 0 0 12 18 1 0 0 0 0 12 26 1 0 0 0 0 13 17 1 0 0 0 0 13 27 1 0 0 0 0 14 19 1 0 0 0 0 14 28 1 0 0 0 0 15 20 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 17 2 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 19 2 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6506716 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 9 6 16 15 8 11 14 4 12 10 13 2 5 3 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.68 10 -0.29 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.99 20 0.27 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 0.42 31 0.15 32 0.15 33 0.4 34 0.15 35 0.15 38 0.36 39 0.36 4 0.14 5 -0.14 6 -0.14 7 0.03 8 -0.06 9 0.03 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 1 donor 1 2 cation 1 2 donor 6 5 7 11 13 16 17 rings 6 6 9 12 14 18 19 rings 7 3 4 5 6 7 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 006348DC00000001 > <PUBCHEM_MMFF94_ENERGY> 64.3439 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.534 > <PUBCHEM_SHAPE_FINGERPRINT> 10764073 3 14540361044733975478 1100329 8 17471852498665949379 12714826 92 18410300198330237438 12730499 353 17470731010044084053 12788726 201 18113907090856434898 13140716 1 18411975892641948297 13544592 271 17986646252451058560 13583140 156 17386864802735624984 13681431 1 17609515065367300515 14787075 74 18056757629383033101 14790565 3 17329999508567120457 14955137 171 17327472821833790537 15420108 30 16754926391519294865 15664445 248 17831040265394986133 1601671 61 17688313799375513505 16945 1 18270948051755108568 17357779 13 18339349868742107079 18186145 218 17907852912431483956 19049666 15 18270109124446457966 19765921 60 17692241946373322813 20600515 1 17315623269268257979 20645476 183 18046343033263058540 20739085 24 17979080705712791299 21330990 113 18052548951631463889 21452121 99 18116692059361950065 22182313 1 18130781270659958218 22802520 49 18270667740635524320 22907989 373 18337404767820443620 23402539 116 17554594111925904070 23419403 2 18131061679915067691 23493267 7 18265327314223204874 23557571 272 18115300210553037220 23559900 14 18055909897839948454 25 1 17837484155142097124 2748010 2 18127387150731214824 3380486 145 17981589765841893991 350125 39 18339648953137452428 3759504 43 18120378644456296541 5283268 108 18263931110507345123 59554788 281 17687983623796431929 81228 2 18187374233210416819 9709674 26 17986947462887130758 9981440 41 17555690488021943050 > <PUBCHEM_SHAPE_MULTIPOLES> 400.74 5.93 3.8 1.43 2.97 0.93 0.06 2.94 0.62 -4.33 -0.83 -0.42 -0.33 2.45 > <PUBCHEM_SHAPE_SELFOVERLAP> 869.136 > <PUBCHEM_SHAPE_VOLUME> 217.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM022056: E-10-Hydroxydesmethylnortriptyline
